1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

C12H20N2O8 — CID 11956719

IUPAC1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOCC(O)C(O)C(O)c1cnc(C(O)C(O)C(O)CO)cn1
InChIInChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2
InChIKeyNPWQIVOYGNUVEB-UHFFFAOYSA-N
MW320.30 g/mol
LogP-4.03
Rot. Bonds8

About 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol

1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol (PubChem CID 11956719) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
PubChem CID11956719
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOCC(O)C(O)C(O)c1cnc(C(O)C(O)C(O)CO)cn1
InChIInChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2
InChIKeyNPWQIVOYGNUVEB-UHFFFAOYSA-N
XLogP-4.03
TPSA187.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 5-4.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 20684252
(1S,2S,3S,4R)-1-[5-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]pyrazin-2-yl]pentane-1,2,3,4,5-pentol
CID 67556506
(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 18712850
(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one
CID 11077495
1-(6-ethylpyrazin-2-yl)butane-1,2,3,4-tetrol
CID 102002761
(1R,2S,3R)-1-(2-amino-1H-imidazol-5-yl)butane-1,2,3,4-tetrol
CID 165344017
(1R,2R)-1-quinoxalin-2-ylpropane-1,2,3-triol
CID 102524344
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone
CID 15469037

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol?
The IUPAC name of 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol (CID 11956719) is 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol is OCC(O)C(O)C(O)c1cnc(C(O)C(O)C(O)CO)cn1.
What is the InChIKey of 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol?
The InChIKey is NPWQIVOYGNUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2.
What are the key properties of 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol?
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol has a molecular weight of 320.30 g/mol, XLogP of -4.03, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 11956719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).